[(1R,2R,3S,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-(3,3,3-trifluoropropanoyl)spiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydroisoquinoline]-22-yl] acetate — IUPAC name, SMILES, InChIKey & properties

Name: [(1R,2R,3S,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-(3,3,3-trifluoropropanoyl)spiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydroisoquinoline]-22-yl] acetate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(1R,2R,3S,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-(3,3,3-trifluoropropanoyl)spiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydroisoquinoline]-22-yl] acetate

[(1R,2R,3S,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-(3,3,3-trifluoropropanoyl)spiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydroisoquinoline]-22-yl] acetate (PubChem CID 72697621) has the molecular formula C43H43F3N4O11S and a molecular weight of 880.89 g/mol. Its IUPAC name is [(1R,2R,3S,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-(3,3,3-trifluoropropanoyl)spiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydroisoquinoline]-22-yl] acetate.

Molecular Properties

Compound Name	[(1R,2R,3S,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-(3,3,3-trifluoropropanoyl)spiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydroisoquinoline]-22-yl] acetate
PubChem CID	72697621
Molecular Formula	C43H43F3N4O11S
Molecular Weight	880.89 g/mol
Exact Mass	880.26
IUPAC Name	[(1R,2R,3S,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-(3,3,3-trifluoropropanoyl)spiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydroisoquinoline]-22-yl] acetate
SMILES	COc1cc2c(cc1O)CCN(C(=O)CC(F)(F)F)[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1C#N)N2C)OCO4
InChI	InChI=1S/C43H43F3N4O11S/c1-18-9-22-10-24-25(14-47)50-26-15-58-41(55)42(23-12-28(56-5)27(52)11-21(23)7-8-49(42)29(53)13-43(44,45)46)16-62-40(34(50)33(48(24)4)30(22)35(54)36(18)57-6)32-31(26)39-38(59-17-60-39)19(2)37(32)61-20(3)51/h9,11-12,24-26,33-34,40,52,54H,7-8,10,13,15-17H2,1-6H3/t24-,25-,26-,33-,34+,40+,42+/m0/s1
InChIKey	SXKYSAMOCPGQES-DGGYMVTGSA-N
XLogP	5.18
TPSA	180.56 Å²
H-Bond Donors	2
H-Bond Acceptors	15
Rotatable Bonds	4
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.89
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(1R,2R,3S,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-(3,3,3-trifluoropropanoyl)spiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydroisoquinoline]-22-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-(3,3,3-trifluoropropanoyl)spiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydroisoquinoline]-22-yl] acetate?

The IUPAC name of [(1R,2R,3S,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-(3,3,3-trifluoropropanoyl)spiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydroisoquinoline]-22-yl] acetate (CID 72697621) is [(1R,2R,3S,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-(3,3,3-trifluoropropanoyl)spiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydroisoquinoline]-22-yl] acetate.

What is the SMILES notation for [(1R,2R,3S,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-(3,3,3-trifluoropropanoyl)spiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydroisoquinoline]-22-yl] acetate?

The canonical SMILES for [(1R,2R,3S,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-(3,3,3-trifluoropropanoyl)spiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydroisoquinoline]-22-yl] acetate is COc1cc2c(cc1O)CCN(C(=O)CC(F)(F)F)[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1C#N)N2C)OCO4.

What is the InChIKey of [(1R,2R,3S,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-(3,3,3-trifluoropropanoyl)spiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydroisoquinoline]-22-yl] acetate?

The InChIKey is SXKYSAMOCPGQES-DGGYMVTGSA-N. The full InChI is InChI=1S/C43H43F3N4O11S/c1-18-9-22-10-24-25(14-47)50-26-15-58-41(55)42(23-12-28(56-5)27(52)11-21(23)7-8-49(42)29(53)13-43(44,45)46)16-62-40(34(50)33(48(24)4)30(22)35(54)36(18)57-6)32-31(26)39-38(59-17-60-39)19(2)37(32)61-20(3)51/h9,11-12,24-26,33-34,40,52,54H,7-8,10,13,15-17H2,1-6H3/t24-,25-,26-,33-,34+,40+,42+/m0/s1.

What are the key properties of [(1R,2R,3S,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-(3,3,3-trifluoropropanoyl)spiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydroisoquinoline]-22-yl] acetate?

Where does this data come from?

All data for [(1R,2R,3S,11S,12R,14R,26R)-12-cyano-5,6'-dihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxo-2'-(3,3,3-trifluoropropanoyl)spiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydroisoquinoline]-22-yl] acetate is sourced from PubChem (CID 72697621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).